3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

C20H19N5OS — CID 118725832

IUPAC3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESCSc1nc(Nc2cccc(O)c2)c2cnn(CCc3ccccc3)c2n1
InChIInChI=1S/C20H19N5OS/c1-27-20-23-18(22-15-8-5-9-16(26)12-15)17-13-21-25(19(17)24-20)11-10-14-6-3-2-4-7-14/h2-9,12-13,26H,10-11H2,1H3,(H,22,23,24)
InChIKeyUVACNPSFJYZFME-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.24
Rot. Bonds6

About 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (PubChem CID 118725832) has the molecular formula C20H19N5OS and a molecular weight of 377.47 g/mol. Its IUPAC name is 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
PubChem CID118725832
Molecular FormulaC20H19N5OS
Molecular Weight377.47 g/mol
Exact Mass377.13
IUPAC Name3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
SMILESCSc1nc(Nc2cccc(O)c2)c2cnn(CCc3ccccc3)c2n1
InChIInChI=1S/C20H19N5OS/c1-27-20-23-18(22-15-8-5-9-16(26)12-15)17-13-21-25(19(17)24-20)11-10-14-6-3-2-4-7-14/h2-9,12-13,26H,10-11H2,1H3,(H,22,23,24)
InChIKeyUVACNPSFJYZFME-UHFFFAOYSA-N
XLogP4.24
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-methoxyphenyl)-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16456451
Sdccggsk-0000007.P001
CID 9604943
N-[(4-fluorophenyl)methylideneamino]-1-(3-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 53239950
(1E)-1-[(2-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895689
(1E)-1-[(3-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895690
(1E)-1-[(4-fluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895691
(1E)-1-[(3,4-difluorophenyl)methylidene]-2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazine
CID 91895692
4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenol
CID 90791319
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(4-methoxyphenyl)methylidene]hydrazine
CID 91399119
3-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]aniline
CID 91412413
(2E)-1-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-2-[(3-methoxyphenyl)methylidene]hydrazine
CID 91435718
({4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}methyl)dimethylamine
CID 91454879

Frequently Asked Questions

What is the IUPAC name of 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol (CID 118725832) is 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is CSc1nc(Nc2cccc(O)c2)c2cnn(CCc3ccccc3)c2n1.
What is the InChIKey of 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is UVACNPSFJYZFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5OS/c1-27-20-23-18(22-15-8-5-9-16(26)12-15)17-13-21-25(19(17)24-20)11-10-14-6-3-2-4-7-14/h2-9,12-13,26H,10-11H2,1H3,(H,22,23,24).
What are the key properties of 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol?
3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 377.47 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-methylsulfanyl-1-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 118725832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).